[(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate

C24H29NO9S3 — CID 154708146

About [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate (PubChem CID 154708146) has the molecular formula C24H29NO9S3 and a molecular weight of 571.70 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate
• PubChem CID: 154708146
• Molecular Formula: C24H29NO9S3
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.10
• IUPAC Name: [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](SSC(=S)N2CCc3ccccc3C2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H29NO9S3/c1-13(26)30-12-19-20(31-14(2)27)21(32-15(3)28)22(33-16(4)29)23(34-19)36-37-24(35)25-10-9-17-7-5-6-8-18(17)11-25/h5-8,19-23H,9-12H2,1-4H3/t19?,20-,21?,22?,23+/m1/s1
• InChIKey: PSKXATWRXMOKDZ-BKBARPBUSA-N
• XLogP: 2.79
• TPSA: 117.67 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate (CID 154708146) is [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](SSC(=S)N2CCc3ccccc3C2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate?

The InChIKey is PSKXATWRXMOKDZ-BKBARPBUSA-N. The full InChI is InChI=1S/C24H29NO9S3/c1-13(26)30-12-19-20(31-14(2)27)21(32-15(3)28)22(33-16(4)29)23(34-19)36-37-24(35)25-10-9-17-7-5-6-8-18(17)11-25/h5-8,19-23H,9-12H2,1-4H3/t19?,20-,21?,22?,23+/m1/s1.

What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate?

[(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 571.70 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4,5-triacetyloxy-6-(3,4-dihydro-1H-isoquinoline-2-carbothioyldisulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 154708146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).